Quadrupole moments of Cd and Zn nuclei: When solid-state, molecular, atomic, and nuclear theory meet

Abstract

The effect of the Gaunt interaction on the electricfield gradient M Pernpointner -Hyperfine local probe study of alkalineearth manganites SrMnO3 and BaMnO3 J N Gonçalves, V S Amaral, J G Correia et al.- Spin-orbit Motivation. -Precise nuclear quadrupole moments (Q) are essential not only for a detailed understanding of nuclei but also for any quantitative analysis of quadrupole interaction measurements in solids, molecules, or atoms. Normally only the product of Q with the electric-field gradient (EFG, major component V zz ) created by the electronic environment, the nuclear quadrupole coupling constant, ν Q = eQV zz /h, is experimentally available. Thus for determination of reliable values of V zz an accurate number for Q is needed. The EFG, however, is one of a few experimentally available direct measures of the charge distribution in matter. It essentially contains the information on the asymmetry in the local p- (or d-) orbitals, a property intimately related to chemical bonding.In order to obtain a reliable value for Q, on the other hand, V zz has to be calculated with a highly accurate theoretical method for at least one system where ν Q is well known. Quantum-mechanical methods have been generally quite successful in the interpretation of atomic and more recently also molecular data [1]. With the advent of density functional (DF) methods a possibility to routinely calculate EFGs in solids became available and for several

Flexibility of the CueR Metal Site Probed by Instantaneous Change of Element and Oxidation State from AgI to CdII

“…The S-Cd II -S angle is indicated in transparent blue. The EFGparameters derived from the experimentald ata presented in Ta ble 1f or NQI 1 are: V zz = 3.9 au and h = 0.51 in fair agreement with the calculated EFG (using Q = 0.64barn for the intermediate nuclear levelof 111 Cd) [25] .Coordinates for the optimized geometry are included in the Supporting Information.…”

Ground state properties and potential energy surfaces of 270Hs from multidimensionally-constrained relativistic mean field model

“…As reviewed in Ref. [78], this empirical functional has been very successful in describing nuclear ground state properties, e.g., the Coulomb displacement energies between mirror nuclei [79], nuclear binding energies [80][81][82] and quadrupole moments [83][84][85] and phase transitions in the nuclear shape [86], and low-energy excited states including nuclear chiral rotations [87] and magnetic and antimagnetic rotations [88][89][90][91][92]. PC-PK1 has also been used to study properties of SHN [93][94][95].…”

Ab initio electronic factors of the A and B hyperfine structure constants for the 5s25p6s<

“…The quadrupole moments Q are important characteristics of nuclei that provide a measure of the deviation of the nuclear charge distribution from a spherical shape. In general, they can be determined from nuclear, atomic, molecular, or solid-state spectroscopies, such as high-resolution laser spectroscopy [12], muonic or pionic x-ray spectroscopy [16], nuclear magnetic resonance (NMR) [17,18], nuclear quadrupole resonance (NQR) [19,20], Mössbauer measurements [21,22], or perturbed angular correlation (PAC) of nuclei passing thin foils [23,24]. Most of these techniques require to evaluate the electronic contribution B/Q to the E2 hyperfine constant.…”